MMsINC Database Search


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MMsINC code: MMs01249575

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O=C1Nc2c(cc(cc2)C)C(=[N+]([O-])C1)c1ccccc1

InChI:

InChI=1/C16H14N2O2/c1-11-7-8-14-13(9-11)16(12-5-3-2-4-6-12)18(20)10-15(19)17-14/h2-9H,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5173 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.7106	SlogP: 2.29482	Reactive groups: 0

Topological Properties
Globularity: 0.160177	Sterimol/B1: 2.14768	Sterimol/B2: 2.31781	Sterimol/B3: 4.55331
Sterimol/B4: 9.26628	Sterimol/L: 11.9868

Surface and Volume Properties
Accessible surface: 477.122	Positive charged surface: 258.587	Negative charged surface: 206.52	Volume: 254.75
Hydrophobic surface: 382.058	Hydrophilic surface: 95.064

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.